5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one

C15H20BrN3O3S — CID 71873704

IUPAC5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O3S/c1-17-12-9-11(16)14(10-13(12)18(2)15(17)20)23(21,22)19-7-5-3-4-6-8-19/h9-10H,3-8H2,1-2H3
InChIKeyGCQNWNXQEQLPBJ-UHFFFAOYSA-N
MW402.31 g/mol
LogP2.20
Rot. Bonds2

About 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one

5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 71873704) has the molecular formula C15H20BrN3O3S and a molecular weight of 402.31 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID71873704
Molecular FormulaC15H20BrN3O3S
Molecular Weight402.31 g/mol
Exact Mass401.04
IUPAC Name5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O3S/c1-17-12-9-11(16)14(10-13(12)18(2)15(17)20)23(21,22)19-7-5-3-4-6-8-19/h9-10H,3-8H2,1-2H3
InChIKeyGCQNWNXQEQLPBJ-UHFFFAOYSA-N
XLogP2.20
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
CID 165459709
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid
CID 166341424
5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 166341373
1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
CID 39845585
N-(2-aminoethyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 119960089
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119982580
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine
CID 102538893
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 71873704) is 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)c(Br)cc21.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GCQNWNXQEQLPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3S/c1-17-12-9-11(16)14(10-13(12)18(2)15(17)20)23(21,22)19-7-5-3-4-6-8-19/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 402.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 71873704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).